(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid

C30H47O5P — CID 149251641

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
SMILESCC(C)(C)c1cc(COP(=O)(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H47O5P/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-35-36(33,34)18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3,(H,33,34)
InChIKeyNBXHXWIQWFGMQE-UHFFFAOYSA-N
MW518.68 g/mol
LogP8.19
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid (PubChem CID 149251641) has the molecular formula C30H47O5P and a molecular weight of 518.68 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
PubChem CID149251641
Molecular FormulaC30H47O5P
Molecular Weight518.68 g/mol
Exact Mass518.32
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
SMILESCC(C)(C)c1cc(COP(=O)(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H47O5P/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-35-36(33,34)18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3,(H,33,34)
InChIKeyNBXHXWIQWFGMQE-UHFFFAOYSA-N
XLogP8.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
CID 174836796
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid (CID 149251641) is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid is CC(C)(C)c1cc(COP(=O)(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid?
The InChIKey is NBXHXWIQWFGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O5P/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-35-36(33,34)18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3,(H,33,34).
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid?
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid has a molecular weight of 518.68 g/mol, XLogP of 8.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid is sourced from PubChem (CID 149251641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).